(1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

C13H13F3N2O6S — CID 154918104

IUPAC(1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@]12CN(Cc3cncs3)C[C@]1(C(=O)O)C2
InChIInChI=1S/C11H12N2O4S.C2HF3O2/c14-8(15)10-3-11(10,9(16)17)5-13(4-10)2-7-1-12-6-18-7;3-2(4,5)1(6)7/h1,6H,2-5H2,(H,14,15)(H,16,17);(H,6,7)/t10-,11+;
InChIKeyJBCJVVICLKDRDW-NJJJQDLFSA-N
MW382.32 g/mol
LogP1.14
Rot. Bonds4

About (1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

(1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154918104) has the molecular formula C13H13F3N2O6S and a molecular weight of 382.32 g/mol. Its IUPAC name is (1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154918104
Molecular FormulaC13H13F3N2O6S
Molecular Weight382.32 g/mol
Exact Mass382.04
IUPAC Name(1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@]12CN(Cc3cncs3)C[C@]1(C(=O)O)C2
InChIInChI=1S/C11H12N2O4S.C2HF3O2/c14-8(15)10-3-11(10,9(16)17)5-13(4-10)2-7-1-12-6-18-7;3-2(4,5)1(6)7/h1,6H,2-5H2,(H,14,15)(H,16,17);(H,6,7)/t10-,11+;
InChIKeyJBCJVVICLKDRDW-NJJJQDLFSA-N
XLogP1.14
TPSA128.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 154918104) is (1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@@]12CN(Cc3cncs3)C[C@]1(C(=O)O)C2.
What is the InChIKey of (1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JBCJVVICLKDRDW-NJJJQDLFSA-N. The full InChI is InChI=1S/C11H12N2O4S.C2HF3O2/c14-8(15)10-3-11(10,9(16)17)5-13(4-10)2-7-1-12-6-18-7;3-2(4,5)1(6)7/h1,6H,2-5H2,(H,14,15)(H,16,17);(H,6,7)/t10-,11+;.
What are the key properties of (1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 382.32 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154918104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).